Chamaeliroside E
PubChem CID: 66553743
Connections displayed (default: 10).
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| Compound Synonyms | chamaeliroside E, CHEMBL2088131 |
|---|---|
| Topological Polar Surface Area | 339.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C45H78O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHQKGHCEAYOEKL-SZZYPCJXSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.389 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.626 |
| Compound Name | Chamaeliroside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.509 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.509 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 939.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.007613800000006 |
| Inchi | InChI=1S/C45H78O20/c1-17(2)31(50)25(49)10-18(3)30-26(62-43-40(59)36(55)33(52)28(15-47)64-43)13-22-20-12-24(48)23-11-19(6-8-44(23,4)21(20)7-9-45(22,30)5)61-42-39(58)37(56)34(53)29(65-42)16-60-41-38(57)35(54)32(51)27(14-46)63-41/h17-43,46-59H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Perilla Ocymoides (Plant) Rel Props:Source_db:npass_chem_all